ChemSpider 2D Image | rilmazafone | C21H20Cl2N6O3

rilmazafone

  • Molecular FormulaC21H20Cl2N6O3
  • Average mass475.328 Da
  • Monoisotopic mass474.097382 Da
  • ChemSpider ID4891

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-(2-o-Chlorobenzoyl-4-chlorophenyl)-5-glycylaminomethyl-3-dimethylcarbamoyl-1H-1,2,4-triazole
1-[4-Chlor-2-(2-chlorbenzoyl)phenyl]-5-[(glycylamino)methyl]-N,N-dimethyl-1H-1,2,4-triazol-3-carboxamid [German] [ACD/IUPAC Name]
1-[4-Chloro-2-(2-chlorobenzoyl)phenyl]-5-[(glycylamino)methyl]-N,N-dimethyl-1H-1,2,4-triazole-3-carboxamide [ACD/IUPAC Name]
1-[4-Chloro-2-(2-chlorobenzoyl)phényl]-5-[(glycylamino)méthyl]-N,N-diméthyl-1H-1,2,4-triazole-3-carboxamide [French] [ACD/IUPAC Name]
1H-1,2,4-Triazole-3-carboxamide, 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl- [ACD/Index Name]
2',5-Dichloro-2-(3-dimethylcarbamoyl-5-glycylaminomethyl-1H-1,2,4-triazol-1-yl)benzophenone
5-[[(Aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1H-1,2,4-triazole-3-carboxamide
5933
99593-25-6 [RN]
CU3H37T766
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.672
Molar Refractivity: 122.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): -0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.13
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 4.44
ACD/KOC (pH 7.4): 92.18
Polar Surface Area: 123 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 56.8±7.0 dyne/cm
Molar Volume: 326.0±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  687.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-016  (Modified Grain method)
    Subcooled liquid VP: 3.62E-013 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  225.9
       log Kow used: 0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59791 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.500E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -21.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7374
   Biowin2 (Non-Linear Model)     :   0.1503
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6291  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2632  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2333
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1273
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.83E-011 Pa (3.62E-013 mm Hg)
  Log Koa (Koawin est  ): 22.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.22E+004 
       Octanol/air (Koa) model:  1.36E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.2112 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.325 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.155E+004
      Log Koc:  4.962 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.891E+020  hours   (2.038E+019 days)
    Half-Life from Model Lake : 5.335E+021  hours   (2.223E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.22e-010       4.65         1000       
   Water     49.7            4.32e+003    1000       
   Soil      50.2            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 1.62e+003 hr




                    

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